USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 254 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 5 CYS SG : rot -166:sc= -3.27! USER MOD Set 1.2: A 8 CYS SG : rot -108:sc= -3.88! USER MOD Set 1.3: A 21 HIS : no HE2:sc= -11.4! C(o=-20!,f=-22!) USER MOD Set 1.4: A 25 HIS : no HE2:sc= -1.13! K(o=-20!,f=-21) USER MOD Single : A 1 TYR N :NH3+ -126:sc= 1.28 (180deg=0.044) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc= -0.0683 X(o=-0.068,f=-0.072) USER MOD Single : A 19 THR OG1 : rot 74:sc= 1.07 USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -8.425 13.601 6.139 1.00 2.09 N ATOM 2 CA TYR A 1 -8.381 12.668 4.979 1.00 1.48 C ATOM 3 C TYR A 1 -8.231 13.428 3.660 1.00 1.12 C ATOM 4 O TYR A 1 -9.217 13.865 3.064 1.00 1.44 O ATOM 5 CB TYR A 1 -9.657 11.805 4.961 1.00 1.73 C ATOM 6 CG TYR A 1 -10.908 12.510 5.451 1.00 2.39 C ATOM 7 CD1 TYR A 1 -11.717 13.225 4.577 1.00 3.44 C ATOM 8 CD2 TYR A 1 -11.280 12.454 6.790 1.00 2.60 C ATOM 9 CE1 TYR A 1 -12.859 13.864 5.021 1.00 4.29 C ATOM 10 CE2 TYR A 1 -12.420 13.089 7.241 1.00 3.57 C ATOM 11 CZ TYR A 1 -13.206 13.794 6.354 1.00 4.29 C ATOM 12 OH TYR A 1 -14.342 14.429 6.800 1.00 5.32 O ATOM 0 H1 TYR A 1 -7.700 13.327 6.832 1.00 2.09 H new ATOM 0 H2 TYR A 1 -8.242 14.571 5.811 1.00 2.09 H new ATOM 0 H3 TYR A 1 -9.364 13.557 6.584 1.00 2.09 H new ATOM 0 HA TYR A 1 -7.510 12.022 5.088 1.00 1.48 H new ATOM 0 HB2 TYR A 1 -9.829 11.456 3.943 1.00 1.73 H new ATOM 0 HB3 TYR A 1 -9.490 10.921 5.577 1.00 1.73 H new ATOM 0 HD1 TYR A 1 -11.449 13.282 3.532 1.00 3.44 H new ATOM 0 HD2 TYR A 1 -10.667 11.904 7.489 1.00 2.60 H new ATOM 0 HE1 TYR A 1 -13.477 14.415 4.328 1.00 4.29 H new ATOM 0 HE2 TYR A 1 -12.695 13.034 8.284 1.00 3.57 H new ATOM 0 HH TYR A 1 -14.443 14.280 7.763 1.00 5.32 H new ATOM 22 N LYS A 2 -6.985 13.582 3.213 1.00 0.88 N ATOM 23 CA LYS A 2 -6.695 14.289 1.968 1.00 0.93 C ATOM 24 C LYS A 2 -6.564 13.315 0.796 1.00 0.72 C ATOM 25 O LYS A 2 -7.163 13.522 -0.260 1.00 0.91 O ATOM 26 CB LYS A 2 -5.410 15.113 2.109 1.00 1.41 C ATOM 27 CG LYS A 2 -5.308 16.259 1.113 1.00 2.00 C ATOM 28 CD LYS A 2 -6.162 17.446 1.534 1.00 2.61 C ATOM 29 CE LYS A 2 -5.393 18.399 2.437 1.00 3.34 C ATOM 30 NZ LYS A 2 -4.658 19.437 1.661 1.00 4.02 N ATOM 0 H LYS A 2 -6.160 13.226 3.696 1.00 0.88 H new ATOM 0 HA LYS A 2 -7.529 14.960 1.763 1.00 0.93 H new ATOM 0 HB2 LYS A 2 -5.356 15.516 3.120 1.00 1.41 H new ATOM 0 HB3 LYS A 2 -4.551 14.455 1.982 1.00 1.41 H new ATOM 0 HG2 LYS A 2 -4.268 16.572 1.023 1.00 2.00 H new ATOM 0 HG3 LYS A 2 -5.623 15.915 0.128 1.00 2.00 H new ATOM 0 HD2 LYS A 2 -6.505 17.981 0.648 1.00 2.61 H new ATOM 0 HD3 LYS A 2 -7.051 17.089 2.054 1.00 2.61 H new ATOM 0 HE2 LYS A 2 -6.086 18.884 3.125 1.00 3.34 H new ATOM 0 HE3 LYS A 2 -4.686 17.832 3.043 1.00 3.34 H new ATOM 0 HZ1 LYS A 2 -4.148 20.064 2.316 1.00 4.02 H new ATOM 0 HZ2 LYS A 2 -3.978 18.977 1.023 1.00 4.02 H new ATOM 0 HZ3 LYS A 2 -5.334 19.996 1.102 1.00 4.02 H new ATOM 44 N PHE A 3 -5.770 12.259 0.989 1.00 0.49 N ATOM 45 CA PHE A 3 -5.551 11.258 -0.052 1.00 0.44 C ATOM 46 C PHE A 3 -6.389 10.002 0.187 1.00 0.52 C ATOM 47 O PHE A 3 -7.034 9.857 1.228 1.00 1.33 O ATOM 48 CB PHE A 3 -4.071 10.882 -0.109 1.00 0.43 C ATOM 49 CG PHE A 3 -3.310 11.562 -1.212 1.00 0.71 C ATOM 50 CD1 PHE A 3 -3.300 11.036 -2.495 1.00 1.53 C ATOM 51 CD2 PHE A 3 -2.602 12.727 -0.964 1.00 1.37 C ATOM 52 CE1 PHE A 3 -2.599 11.660 -3.508 1.00 1.73 C ATOM 53 CE2 PHE A 3 -1.898 13.355 -1.974 1.00 1.56 C ATOM 54 CZ PHE A 3 -1.897 12.821 -3.248 1.00 1.31 C ATOM 0 H PHE A 3 -5.269 12.077 1.858 1.00 0.49 H new ATOM 0 HA PHE A 3 -5.860 11.695 -1.002 1.00 0.44 H new ATOM 0 HB2 PHE A 3 -3.607 11.130 0.845 1.00 0.43 H new ATOM 0 HB3 PHE A 3 -3.985 9.803 -0.234 1.00 0.43 H new ATOM 0 HD1 PHE A 3 -3.846 10.128 -2.704 1.00 1.53 H new ATOM 0 HD2 PHE A 3 -2.600 13.149 0.030 1.00 1.37 H new ATOM 0 HE1 PHE A 3 -2.600 11.240 -4.503 1.00 1.73 H new ATOM 0 HE2 PHE A 3 -1.349 14.262 -1.767 1.00 1.56 H new ATOM 0 HZ PHE A 3 -1.348 13.310 -4.039 1.00 1.31 H new ATOM 64 N ALA A 4 -6.363 9.092 -0.791 1.00 0.50 N ATOM 65 CA ALA A 4 -7.106 7.837 -0.707 1.00 0.42 C ATOM 66 C ALA A 4 -6.426 6.741 -1.528 1.00 0.41 C ATOM 67 O ALA A 4 -5.916 7.001 -2.621 1.00 0.55 O ATOM 68 CB ALA A 4 -8.539 8.039 -1.178 1.00 0.49 C ATOM 0 H ALA A 4 -5.831 9.205 -1.654 1.00 0.50 H new ATOM 0 HA ALA A 4 -7.120 7.520 0.336 1.00 0.42 H new ATOM 0 HB1 ALA A 4 -9.081 7.096 -1.110 1.00 0.49 H new ATOM 0 HB2 ALA A 4 -9.027 8.784 -0.549 1.00 0.49 H new ATOM 0 HB3 ALA A 4 -8.537 8.382 -2.212 1.00 0.49 H new ATOM 74 N CYS A 5 -6.424 5.517 -0.997 1.00 0.36 N ATOM 75 CA CYS A 5 -5.806 4.381 -1.684 1.00 0.37 C ATOM 76 C CYS A 5 -6.715 3.848 -2.791 1.00 0.45 C ATOM 77 O CYS A 5 -7.929 3.741 -2.610 1.00 0.50 O ATOM 78 CB CYS A 5 -5.496 3.258 -0.688 1.00 0.38 C ATOM 79 SG CYS A 5 -4.389 1.979 -1.327 1.00 0.40 S ATOM 0 H CYS A 5 -6.842 5.287 -0.096 1.00 0.36 H new ATOM 0 HA CYS A 5 -4.877 4.730 -2.134 1.00 0.37 H new ATOM 0 HB2 CYS A 5 -5.050 3.694 0.206 1.00 0.38 H new ATOM 0 HB3 CYS A 5 -6.432 2.791 -0.382 1.00 0.38 H new ATOM 0 HG CYS A 5 -4.417 0.947 -0.538 1.00 0.40 H new ATOM 85 N PRO A 6 -6.138 3.497 -3.956 1.00 0.49 N ATOM 86 CA PRO A 6 -6.903 2.960 -5.088 1.00 0.59 C ATOM 87 C PRO A 6 -7.360 1.514 -4.859 1.00 0.60 C ATOM 88 O PRO A 6 -8.230 1.015 -5.575 1.00 0.67 O ATOM 89 CB PRO A 6 -5.910 3.032 -6.247 1.00 0.63 C ATOM 90 CG PRO A 6 -4.572 2.918 -5.605 1.00 0.56 C ATOM 91 CD PRO A 6 -4.694 3.585 -4.260 1.00 0.48 C ATOM 0 HA PRO A 6 -7.823 3.519 -5.259 1.00 0.59 H new ATOM 0 HB2 PRO A 6 -6.076 2.226 -6.962 1.00 0.63 H new ATOM 0 HB3 PRO A 6 -6.008 3.969 -6.795 1.00 0.63 H new ATOM 0 HG2 PRO A 6 -4.280 1.873 -5.497 1.00 0.56 H new ATOM 0 HG3 PRO A 6 -3.806 3.402 -6.212 1.00 0.56 H new ATOM 0 HD2 PRO A 6 -4.094 3.077 -3.505 1.00 0.48 H new ATOM 0 HD3 PRO A 6 -4.354 4.620 -4.294 1.00 0.48 H new ATOM 99 N GLU A 7 -6.768 0.846 -3.862 1.00 0.56 N ATOM 100 CA GLU A 7 -7.113 -0.538 -3.546 1.00 0.62 C ATOM 101 C GLU A 7 -8.015 -0.619 -2.314 1.00 0.64 C ATOM 102 O GLU A 7 -8.981 -1.384 -2.298 1.00 0.74 O ATOM 103 CB GLU A 7 -5.841 -1.359 -3.316 1.00 0.64 C ATOM 104 CG GLU A 7 -5.698 -2.543 -4.257 1.00 1.05 C ATOM 105 CD GLU A 7 -5.650 -3.869 -3.521 1.00 1.65 C ATOM 106 OE1 GLU A 7 -6.729 -4.407 -3.196 1.00 2.44 O ATOM 107 OE2 GLU A 7 -4.533 -4.367 -3.267 1.00 1.92 O ATOM 0 H GLU A 7 -6.047 1.246 -3.261 1.00 0.56 H new ATOM 0 HA GLU A 7 -7.660 -0.949 -4.394 1.00 0.62 H new ATOM 0 HB2 GLU A 7 -4.974 -0.709 -3.431 1.00 0.64 H new ATOM 0 HB3 GLU A 7 -5.834 -1.721 -2.288 1.00 0.64 H new ATOM 0 HG2 GLU A 7 -6.534 -2.550 -4.957 1.00 1.05 H new ATOM 0 HG3 GLU A 7 -4.789 -2.426 -4.847 1.00 1.05 H new ATOM 114 N CYS A 8 -7.691 0.164 -1.281 1.00 0.56 N ATOM 115 CA CYS A 8 -8.470 0.171 -0.044 1.00 0.60 C ATOM 116 C CYS A 8 -9.002 1.570 0.274 1.00 0.55 C ATOM 117 O CYS A 8 -8.613 2.552 -0.357 1.00 0.52 O ATOM 118 CB CYS A 8 -7.617 -0.340 1.115 1.00 0.62 C ATOM 119 SG CYS A 8 -6.230 0.736 1.536 1.00 0.51 S ATOM 0 H CYS A 8 -6.894 0.801 -1.279 1.00 0.56 H new ATOM 0 HA CYS A 8 -9.325 -0.490 -0.183 1.00 0.60 H new ATOM 0 HB2 CYS A 8 -8.251 -0.460 1.994 1.00 0.62 H new ATOM 0 HB3 CYS A 8 -7.233 -1.328 0.862 1.00 0.62 H new ATOM 0 HG CYS A 8 -5.118 0.180 1.155 1.00 0.51 H new ATOM 125 N PRO A 9 -9.914 1.672 1.257 1.00 0.60 N ATOM 126 CA PRO A 9 -10.517 2.941 1.656 1.00 0.60 C ATOM 127 C PRO A 9 -9.749 3.667 2.769 1.00 0.53 C ATOM 128 O PRO A 9 -10.358 4.238 3.676 1.00 0.61 O ATOM 129 CB PRO A 9 -11.892 2.493 2.148 1.00 0.71 C ATOM 130 CG PRO A 9 -11.667 1.134 2.732 1.00 0.74 C ATOM 131 CD PRO A 9 -10.450 0.551 2.048 1.00 0.69 C ATOM 0 HA PRO A 9 -10.531 3.666 0.842 1.00 0.60 H new ATOM 0 HB2 PRO A 9 -12.289 3.182 2.893 1.00 0.71 H new ATOM 0 HB3 PRO A 9 -12.612 2.458 1.330 1.00 0.71 H new ATOM 0 HG2 PRO A 9 -11.510 1.199 3.809 1.00 0.74 H new ATOM 0 HG3 PRO A 9 -12.538 0.498 2.575 1.00 0.74 H new ATOM 0 HD2 PRO A 9 -9.720 0.189 2.772 1.00 0.69 H new ATOM 0 HD3 PRO A 9 -10.716 -0.294 1.413 1.00 0.69 H new ATOM 139 N LYS A 10 -8.413 3.663 2.695 1.00 0.45 N ATOM 140 CA LYS A 10 -7.599 4.344 3.699 1.00 0.40 C ATOM 141 C LYS A 10 -7.438 5.821 3.345 1.00 0.36 C ATOM 142 O LYS A 10 -7.557 6.210 2.181 1.00 0.45 O ATOM 143 CB LYS A 10 -6.224 3.677 3.847 1.00 0.42 C ATOM 144 CG LYS A 10 -6.293 2.196 4.188 1.00 0.59 C ATOM 145 CD LYS A 10 -6.551 1.974 5.672 1.00 0.95 C ATOM 146 CE LYS A 10 -5.386 1.260 6.341 1.00 1.27 C ATOM 147 NZ LYS A 10 -5.654 0.987 7.781 1.00 2.02 N ATOM 0 H LYS A 10 -7.881 3.200 1.958 1.00 0.45 H new ATOM 0 HA LYS A 10 -8.115 4.267 4.656 1.00 0.40 H new ATOM 0 HB2 LYS A 10 -5.669 3.801 2.917 1.00 0.42 H new ATOM 0 HB3 LYS A 10 -5.662 4.194 4.625 1.00 0.42 H new ATOM 0 HG2 LYS A 10 -7.085 1.725 3.606 1.00 0.59 H new ATOM 0 HG3 LYS A 10 -5.358 1.713 3.904 1.00 0.59 H new ATOM 0 HD2 LYS A 10 -6.719 2.934 6.160 1.00 0.95 H new ATOM 0 HD3 LYS A 10 -7.461 1.387 5.800 1.00 0.95 H new ATOM 0 HE2 LYS A 10 -5.191 0.321 5.824 1.00 1.27 H new ATOM 0 HE3 LYS A 10 -4.486 1.868 6.248 1.00 1.27 H new ATOM 0 HZ1 LYS A 10 -4.836 0.500 8.200 1.00 2.02 H new ATOM 0 HZ2 LYS A 10 -5.815 1.885 8.280 1.00 2.02 H new ATOM 0 HZ3 LYS A 10 -6.498 0.386 7.869 1.00 2.02 H new ATOM 161 N ARG A 11 -7.179 6.638 4.362 1.00 0.35 N ATOM 162 CA ARG A 11 -7.011 8.081 4.177 1.00 0.36 C ATOM 163 C ARG A 11 -5.895 8.613 5.073 1.00 0.40 C ATOM 164 O ARG A 11 -5.838 8.290 6.261 1.00 0.48 O ATOM 165 CB ARG A 11 -8.324 8.817 4.474 1.00 0.44 C ATOM 166 CG ARG A 11 -8.999 8.383 5.769 1.00 0.53 C ATOM 167 CD ARG A 11 -9.944 7.210 5.546 1.00 1.11 C ATOM 168 NE ARG A 11 -11.341 7.572 5.792 1.00 1.71 N ATOM 169 CZ ARG A 11 -12.326 6.685 5.963 1.00 2.28 C ATOM 170 NH1 ARG A 11 -12.077 5.379 5.913 1.00 2.70 N ATOM 171 NH2 ARG A 11 -13.566 7.108 6.185 1.00 2.89 N ATOM 0 H ARG A 11 -7.080 6.326 5.328 1.00 0.35 H new ATOM 0 HA ARG A 11 -6.736 8.261 3.138 1.00 0.36 H new ATOM 0 HB2 ARG A 11 -8.126 9.888 4.521 1.00 0.44 H new ATOM 0 HB3 ARG A 11 -9.014 8.657 3.645 1.00 0.44 H new ATOM 0 HG2 ARG A 11 -8.240 8.105 6.500 1.00 0.53 H new ATOM 0 HG3 ARG A 11 -9.553 9.222 6.189 1.00 0.53 H new ATOM 0 HD2 ARG A 11 -9.838 6.850 4.523 1.00 1.11 H new ATOM 0 HD3 ARG A 11 -9.662 6.388 6.204 1.00 1.11 H new ATOM 0 HE ARG A 11 -11.577 8.563 5.836 1.00 1.71 H new ATOM 0 HH11 ARG A 11 -11.128 5.047 5.743 1.00 2.70 H new ATOM 0 HH12 ARG A 11 -12.835 4.710 6.045 1.00 2.70 H new ATOM 0 HH21 ARG A 11 -13.764 8.108 6.225 1.00 2.89 H new ATOM 0 HH22 ARG A 11 -14.319 6.433 6.316 1.00 2.89 H new ATOM 185 N PHE A 12 -4.994 9.407 4.491 1.00 0.44 N ATOM 186 CA PHE A 12 -3.861 9.953 5.242 1.00 0.53 C ATOM 187 C PHE A 12 -3.653 11.435 4.944 1.00 0.62 C ATOM 188 O PHE A 12 -3.979 11.915 3.855 1.00 0.66 O ATOM 189 CB PHE A 12 -2.585 9.175 4.912 1.00 0.56 C ATOM 190 CG PHE A 12 -2.724 7.677 5.019 1.00 0.51 C ATOM 191 CD1 PHE A 12 -3.645 6.998 4.240 1.00 1.24 C ATOM 192 CD2 PHE A 12 -1.926 6.946 5.887 1.00 1.29 C ATOM 193 CE1 PHE A 12 -3.771 5.634 4.315 1.00 1.25 C ATOM 194 CE2 PHE A 12 -2.052 5.570 5.969 1.00 1.27 C ATOM 195 CZ PHE A 12 -2.977 4.915 5.179 1.00 0.47 C ATOM 0 H PHE A 12 -5.025 9.685 3.510 1.00 0.44 H new ATOM 0 HA PHE A 12 -4.087 9.849 6.303 1.00 0.53 H new ATOM 0 HB2 PHE A 12 -2.272 9.427 3.899 1.00 0.56 H new ATOM 0 HB3 PHE A 12 -1.790 9.503 5.582 1.00 0.56 H new ATOM 0 HD1 PHE A 12 -4.276 7.552 3.561 1.00 1.24 H new ATOM 0 HD2 PHE A 12 -1.200 7.455 6.504 1.00 1.29 H new ATOM 0 HE1 PHE A 12 -4.494 5.124 3.696 1.00 1.25 H new ATOM 0 HE2 PHE A 12 -1.428 5.009 6.649 1.00 1.27 H new ATOM 0 HZ PHE A 12 -3.077 3.841 5.239 1.00 0.47 H new ATOM 205 N MET A 13 -3.097 12.153 5.921 1.00 0.69 N ATOM 206 CA MET A 13 -2.826 13.582 5.775 1.00 0.79 C ATOM 207 C MET A 13 -1.568 13.820 4.936 1.00 0.70 C ATOM 208 O MET A 13 -1.456 14.840 4.251 1.00 0.76 O ATOM 209 CB MET A 13 -2.668 14.239 7.151 1.00 0.91 C ATOM 210 CG MET A 13 -3.908 14.138 8.024 1.00 1.48 C ATOM 211 SD MET A 13 -3.695 14.940 9.626 1.00 1.96 S ATOM 212 CE MET A 13 -5.190 15.924 9.716 1.00 3.12 C ATOM 0 H MET A 13 -2.825 11.766 6.825 1.00 0.69 H new ATOM 0 HA MET A 13 -3.674 14.033 5.260 1.00 0.79 H new ATOM 0 HB2 MET A 13 -1.830 13.775 7.671 1.00 0.91 H new ATOM 0 HB3 MET A 13 -2.416 15.291 7.015 1.00 0.91 H new ATOM 0 HG2 MET A 13 -4.752 14.591 7.504 1.00 1.48 H new ATOM 0 HG3 MET A 13 -4.155 13.088 8.178 1.00 1.48 H new ATOM 0 HE1 MET A 13 -5.204 16.480 10.654 1.00 3.12 H new ATOM 0 HE2 MET A 13 -5.217 16.623 8.880 1.00 3.12 H new ATOM 0 HE3 MET A 13 -6.060 15.269 9.670 1.00 3.12 H new ATOM 222 N ARG A 14 -0.627 12.871 4.988 1.00 0.58 N ATOM 223 CA ARG A 14 0.619 12.978 4.231 1.00 0.52 C ATOM 224 C ARG A 14 0.547 12.148 2.952 1.00 0.48 C ATOM 225 O ARG A 14 -0.248 11.211 2.850 1.00 0.48 O ATOM 226 CB ARG A 14 1.807 12.503 5.076 1.00 0.51 C ATOM 227 CG ARG A 14 2.180 13.450 6.208 1.00 0.65 C ATOM 228 CD ARG A 14 1.237 13.318 7.396 1.00 1.57 C ATOM 229 NE ARG A 14 1.147 11.942 7.887 1.00 2.36 N ATOM 230 CZ ARG A 14 0.304 11.543 8.843 1.00 3.31 C ATOM 231 NH1 ARG A 14 -0.518 12.415 9.423 1.00 3.59 N ATOM 232 NH2 ARG A 14 0.284 10.270 9.222 1.00 4.38 N ATOM 0 H ARG A 14 -0.707 12.022 5.547 1.00 0.58 H new ATOM 0 HA ARG A 14 0.760 14.027 3.970 1.00 0.52 H new ATOM 0 HB2 ARG A 14 1.573 11.525 5.497 1.00 0.51 H new ATOM 0 HB3 ARG A 14 2.672 12.371 4.426 1.00 0.51 H new ATOM 0 HG2 ARG A 14 3.201 13.245 6.531 1.00 0.65 H new ATOM 0 HG3 ARG A 14 2.161 14.477 5.843 1.00 0.65 H new ATOM 0 HD2 ARG A 14 1.580 13.967 8.202 1.00 1.57 H new ATOM 0 HD3 ARG A 14 0.244 13.664 7.108 1.00 1.57 H new ATOM 0 HE ARG A 14 1.766 11.245 7.474 1.00 2.36 H new ATOM 0 HH11 ARG A 14 -0.506 13.394 9.138 1.00 3.59 H new ATOM 0 HH12 ARG A 14 -1.159 12.104 10.152 1.00 3.59 H new ATOM 0 HH21 ARG A 14 0.912 9.597 8.783 1.00 4.38 H new ATOM 0 HH22 ARG A 14 -0.360 9.965 9.952 1.00 4.38 H new ATOM 246 N SER A 15 1.392 12.492 1.983 1.00 0.50 N ATOM 247 CA SER A 15 1.438 11.775 0.713 1.00 0.55 C ATOM 248 C SER A 15 2.472 10.650 0.772 1.00 0.51 C ATOM 249 O SER A 15 2.202 9.525 0.350 1.00 0.54 O ATOM 250 CB SER A 15 1.746 12.739 -0.431 1.00 0.66 C ATOM 251 OG SER A 15 2.713 12.212 -1.327 1.00 0.69 O ATOM 0 H SER A 15 2.055 13.264 2.054 1.00 0.50 H new ATOM 0 HA SER A 15 0.461 11.328 0.528 1.00 0.55 H new ATOM 0 HB2 SER A 15 0.828 12.959 -0.977 1.00 0.66 H new ATOM 0 HB3 SER A 15 2.107 13.683 -0.022 1.00 0.66 H new ATOM 0 HG SER A 15 2.880 12.858 -2.045 1.00 0.69 H new ATOM 257 N ASP A 16 3.652 10.965 1.309 1.00 0.49 N ATOM 258 CA ASP A 16 4.733 9.985 1.439 1.00 0.53 C ATOM 259 C ASP A 16 4.354 8.888 2.429 1.00 0.48 C ATOM 260 O ASP A 16 4.497 7.701 2.133 1.00 0.52 O ATOM 261 CB ASP A 16 6.047 10.654 1.883 1.00 0.59 C ATOM 262 CG ASP A 16 5.834 11.859 2.785 1.00 0.55 C ATOM 263 OD1 ASP A 16 5.701 11.668 4.011 1.00 1.14 O ATOM 264 OD2 ASP A 16 5.803 12.993 2.262 1.00 1.27 O ATOM 0 H ASP A 16 3.884 11.893 1.662 1.00 0.49 H new ATOM 0 HA ASP A 16 4.887 9.540 0.456 1.00 0.53 H new ATOM 0 HB2 ASP A 16 6.661 9.921 2.407 1.00 0.59 H new ATOM 0 HB3 ASP A 16 6.605 10.964 1.000 1.00 0.59 H new ATOM 269 N HIS A 17 3.861 9.294 3.602 1.00 0.44 N ATOM 270 CA HIS A 17 3.453 8.344 4.633 1.00 0.44 C ATOM 271 C HIS A 17 2.329 7.446 4.127 1.00 0.38 C ATOM 272 O HIS A 17 2.351 6.234 4.346 1.00 0.42 O ATOM 273 CB HIS A 17 3.004 9.082 5.893 1.00 0.48 C ATOM 274 CG HIS A 17 4.136 9.612 6.715 1.00 0.58 C ATOM 275 ND1 HIS A 17 3.991 9.996 8.029 1.00 0.67 N ATOM 276 CD2 HIS A 17 5.435 9.832 6.400 1.00 0.64 C ATOM 277 CE1 HIS A 17 5.149 10.432 8.487 1.00 0.77 C ATOM 278 NE2 HIS A 17 6.042 10.342 7.520 1.00 0.76 N ATOM 0 H HIS A 17 3.736 10.273 3.859 1.00 0.44 H new ATOM 0 HA HIS A 17 4.313 7.720 4.877 1.00 0.44 H new ATOM 0 HB2 HIS A 17 2.356 9.910 5.607 1.00 0.48 H new ATOM 0 HB3 HIS A 17 2.407 8.407 6.506 1.00 0.48 H new ATOM 0 HD2 HIS A 17 5.905 9.642 5.446 1.00 0.64 H new ATOM 0 HE1 HIS A 17 5.335 10.800 9.485 1.00 0.77 H new ATOM 0 HE2 HIS A 17 7.024 10.608 7.593 1.00 0.76 H new ATOM 287 N LEU A 18 1.357 8.045 3.437 1.00 0.35 N ATOM 288 CA LEU A 18 0.239 7.290 2.884 1.00 0.35 C ATOM 289 C LEU A 18 0.741 6.222 1.927 1.00 0.37 C ATOM 290 O LEU A 18 0.312 5.069 1.991 1.00 0.39 O ATOM 291 CB LEU A 18 -0.715 8.221 2.149 1.00 0.44 C ATOM 292 CG LEU A 18 -2.048 7.596 1.747 1.00 0.59 C ATOM 293 CD1 LEU A 18 -3.117 8.664 1.653 1.00 1.44 C ATOM 294 CD2 LEU A 18 -1.922 6.847 0.433 1.00 0.85 C ATOM 0 H LEU A 18 1.324 9.047 3.250 1.00 0.35 H new ATOM 0 HA LEU A 18 -0.290 6.811 3.708 1.00 0.35 H new ATOM 0 HB2 LEU A 18 -0.913 9.086 2.782 1.00 0.44 H new ATOM 0 HB3 LEU A 18 -0.219 8.590 1.251 1.00 0.44 H new ATOM 0 HG LEU A 18 -2.337 6.878 2.515 1.00 0.59 H new ATOM 0 HD11 LEU A 18 -4.064 8.207 1.366 1.00 1.44 H new ATOM 0 HD12 LEU A 18 -3.229 9.153 2.621 1.00 1.44 H new ATOM 0 HD13 LEU A 18 -2.829 9.402 0.905 1.00 1.44 H new ATOM 0 HD21 LEU A 18 -2.885 6.411 0.169 1.00 0.85 H new ATOM 0 HD22 LEU A 18 -1.609 7.537 -0.351 1.00 0.85 H new ATOM 0 HD23 LEU A 18 -1.181 6.054 0.536 1.00 0.85 H new ATOM 306 N THR A 19 1.658 6.613 1.041 1.00 0.42 N ATOM 307 CA THR A 19 2.222 5.685 0.074 1.00 0.50 C ATOM 308 C THR A 19 2.947 4.546 0.790 1.00 0.55 C ATOM 309 O THR A 19 2.947 3.409 0.313 1.00 0.62 O ATOM 310 CB THR A 19 3.176 6.409 -0.884 1.00 0.59 C ATOM 311 OG1 THR A 19 2.517 7.480 -1.540 1.00 0.59 O ATOM 312 CG2 THR A 19 3.757 5.506 -1.955 1.00 0.73 C ATOM 0 H THR A 19 2.022 7.564 0.977 1.00 0.42 H new ATOM 0 HA THR A 19 1.405 5.264 -0.513 1.00 0.50 H new ATOM 0 HB THR A 19 3.990 6.770 -0.255 1.00 0.59 H new ATOM 0 HG1 THR A 19 2.386 8.219 -0.909 1.00 0.59 H new ATOM 0 HG21 THR A 19 4.422 6.084 -2.597 1.00 0.73 H new ATOM 0 HG22 THR A 19 4.318 4.698 -1.485 1.00 0.73 H new ATOM 0 HG23 THR A 19 2.949 5.086 -2.554 1.00 0.73 H new ATOM 320 N LEU A 20 3.539 4.850 1.953 1.00 0.54 N ATOM 321 CA LEU A 20 4.236 3.840 2.744 1.00 0.63 C ATOM 322 C LEU A 20 3.269 2.716 3.115 1.00 0.62 C ATOM 323 O LEU A 20 3.642 1.543 3.137 1.00 0.71 O ATOM 324 CB LEU A 20 4.836 4.467 4.008 1.00 0.64 C ATOM 325 CG LEU A 20 5.848 3.592 4.752 1.00 0.72 C ATOM 326 CD1 LEU A 20 7.089 4.396 5.114 1.00 0.84 C ATOM 327 CD2 LEU A 20 5.217 2.992 6.000 1.00 0.87 C ATOM 0 H LEU A 20 3.547 5.785 2.361 1.00 0.54 H new ATOM 0 HA LEU A 20 5.050 3.426 2.149 1.00 0.63 H new ATOM 0 HB2 LEU A 20 5.322 5.404 3.734 1.00 0.64 H new ATOM 0 HB3 LEU A 20 4.024 4.717 4.691 1.00 0.64 H new ATOM 0 HG LEU A 20 6.149 2.778 4.092 1.00 0.72 H new ATOM 0 HD11 LEU A 20 7.796 3.756 5.642 1.00 0.84 H new ATOM 0 HD12 LEU A 20 7.554 4.777 4.205 1.00 0.84 H new ATOM 0 HD13 LEU A 20 6.807 5.231 5.755 1.00 0.84 H new ATOM 0 HD21 LEU A 20 5.950 2.373 6.517 1.00 0.87 H new ATOM 0 HD22 LEU A 20 4.887 3.793 6.662 1.00 0.87 H new ATOM 0 HD23 LEU A 20 4.361 2.380 5.716 1.00 0.87 H new ATOM 339 N HIS A 21 2.015 3.091 3.387 1.00 0.53 N ATOM 340 CA HIS A 21 0.974 2.139 3.734 1.00 0.53 C ATOM 341 C HIS A 21 0.676 1.206 2.565 1.00 0.54 C ATOM 342 O HIS A 21 0.617 -0.009 2.721 1.00 0.60 O ATOM 343 CB HIS A 21 -0.311 2.897 4.132 1.00 0.47 C ATOM 344 CG HIS A 21 -1.478 2.720 3.191 1.00 0.45 C ATOM 345 ND1 HIS A 21 -2.213 3.759 2.680 1.00 1.02 N ATOM 346 CD2 HIS A 21 -2.039 1.590 2.683 1.00 0.69 C ATOM 347 CE1 HIS A 21 -3.178 3.240 1.912 1.00 0.88 C ATOM 348 NE2 HIS A 21 -3.114 1.930 1.881 1.00 0.47 N ATOM 0 H HIS A 21 1.701 4.061 3.371 1.00 0.53 H new ATOM 0 HA HIS A 21 1.323 1.539 4.574 1.00 0.53 H new ATOM 0 HB2 HIS A 21 -0.614 2.570 5.127 1.00 0.47 H new ATOM 0 HB3 HIS A 21 -0.080 3.960 4.203 1.00 0.47 H new ATOM 0 HD1 HIS A 21 -2.053 4.751 2.854 1.00 1.02 H new ATOM 0 HD2 HIS A 21 -1.698 0.583 2.876 1.00 0.69 H new ATOM 0 HE1 HIS A 21 -3.916 3.826 1.384 1.00 0.88 H new ATOM 356 N ILE A 22 0.442 1.807 1.406 1.00 0.51 N ATOM 357 CA ILE A 22 0.083 1.064 0.198 1.00 0.54 C ATOM 358 C ILE A 22 1.099 -0.028 -0.151 1.00 0.63 C ATOM 359 O ILE A 22 0.782 -0.951 -0.904 1.00 0.70 O ATOM 360 CB ILE A 22 -0.142 2.014 -1.000 1.00 0.51 C ATOM 361 CG1 ILE A 22 -1.006 3.205 -0.571 1.00 0.56 C ATOM 362 CG2 ILE A 22 -0.829 1.282 -2.143 1.00 0.62 C ATOM 363 CD1 ILE A 22 -0.666 4.488 -1.278 1.00 0.51 C ATOM 0 H ILE A 22 0.494 2.817 1.273 1.00 0.51 H new ATOM 0 HA ILE A 22 -0.858 0.559 0.417 1.00 0.54 H new ATOM 0 HB ILE A 22 0.830 2.370 -1.340 1.00 0.51 H new ATOM 0 HG12 ILE A 22 -2.054 2.967 -0.755 1.00 0.56 H new ATOM 0 HG13 ILE A 22 -0.896 3.353 0.503 1.00 0.56 H new ATOM 0 HG21 ILE A 22 -0.978 1.968 -2.977 1.00 0.62 H new ATOM 0 HG22 ILE A 22 -0.207 0.448 -2.467 1.00 0.62 H new ATOM 0 HG23 ILE A 22 -1.795 0.905 -1.806 1.00 0.62 H new ATOM 0 HD11 ILE A 22 -1.320 5.284 -0.921 1.00 0.51 H new ATOM 0 HD12 ILE A 22 0.372 4.752 -1.074 1.00 0.51 H new ATOM 0 HD13 ILE A 22 -0.804 4.359 -2.352 1.00 0.51 H new ATOM 375 N LEU A 23 2.303 0.045 0.429 1.00 0.65 N ATOM 376 CA LEU A 23 3.318 -0.978 0.194 1.00 0.75 C ATOM 377 C LEU A 23 2.813 -2.349 0.665 1.00 0.79 C ATOM 378 O LEU A 23 3.278 -3.380 0.184 1.00 0.86 O ATOM 379 CB LEU A 23 4.624 -0.620 0.912 1.00 0.84 C ATOM 380 CG LEU A 23 5.722 -0.050 0.010 1.00 0.96 C ATOM 381 CD1 LEU A 23 5.359 1.352 -0.457 1.00 0.85 C ATOM 382 CD2 LEU A 23 7.059 -0.041 0.739 1.00 1.27 C ATOM 0 H LEU A 23 2.592 0.795 1.057 1.00 0.65 H new ATOM 0 HA LEU A 23 3.515 -1.025 -0.877 1.00 0.75 H new ATOM 0 HB2 LEU A 23 4.404 0.106 1.694 1.00 0.84 H new ATOM 0 HB3 LEU A 23 5.007 -1.514 1.405 1.00 0.84 H new ATOM 0 HG LEU A 23 5.812 -0.690 -0.868 1.00 0.96 H new ATOM 0 HD11 LEU A 23 6.152 1.739 -1.097 1.00 0.85 H new ATOM 0 HD12 LEU A 23 4.425 1.318 -1.017 1.00 0.85 H new ATOM 0 HD13 LEU A 23 5.240 2.004 0.408 1.00 0.85 H new ATOM 0 HD21 LEU A 23 7.828 0.367 0.083 1.00 1.27 H new ATOM 0 HD22 LEU A 23 6.981 0.575 1.635 1.00 1.27 H new ATOM 0 HD23 LEU A 23 7.326 -1.059 1.022 1.00 1.27 H new ATOM 394 N LEU A 24 1.844 -2.349 1.598 1.00 0.77 N ATOM 395 CA LEU A 24 1.261 -3.592 2.116 1.00 0.85 C ATOM 396 C LEU A 24 0.651 -4.413 0.981 1.00 0.79 C ATOM 397 O LEU A 24 0.881 -5.619 0.879 1.00 0.83 O ATOM 398 CB LEU A 24 0.166 -3.299 3.158 1.00 0.91 C ATOM 399 CG LEU A 24 0.546 -2.338 4.290 1.00 1.22 C ATOM 400 CD1 LEU A 24 -0.635 -1.434 4.639 1.00 1.74 C ATOM 401 CD2 LEU A 24 1.007 -3.114 5.515 1.00 1.80 C ATOM 0 H LEU A 24 1.451 -1.501 2.006 1.00 0.77 H new ATOM 0 HA LEU A 24 2.065 -4.156 2.589 1.00 0.85 H new ATOM 0 HB2 LEU A 24 -0.700 -2.890 2.638 1.00 0.91 H new ATOM 0 HB3 LEU A 24 -0.146 -4.244 3.602 1.00 0.91 H new ATOM 0 HG LEU A 24 1.371 -1.712 3.951 1.00 1.22 H new ATOM 0 HD11 LEU A 24 -0.350 -0.757 5.444 1.00 1.74 H new ATOM 0 HD12 LEU A 24 -0.921 -0.854 3.762 1.00 1.74 H new ATOM 0 HD13 LEU A 24 -1.478 -2.045 4.960 1.00 1.74 H new ATOM 0 HD21 LEU A 24 1.273 -2.416 6.309 1.00 1.80 H new ATOM 0 HD22 LEU A 24 0.202 -3.764 5.858 1.00 1.80 H new ATOM 0 HD23 LEU A 24 1.877 -3.718 5.257 1.00 1.80 H new ATOM 413 N HIS A 25 -0.139 -3.740 0.139 1.00 0.72 N ATOM 414 CA HIS A 25 -0.809 -4.382 -0.994 1.00 0.70 C ATOM 415 C HIS A 25 0.187 -5.118 -1.891 1.00 0.73 C ATOM 416 O HIS A 25 -0.024 -6.280 -2.237 1.00 0.75 O ATOM 417 CB HIS A 25 -1.581 -3.339 -1.812 1.00 0.69 C ATOM 418 CG HIS A 25 -2.601 -2.587 -1.013 1.00 0.68 C ATOM 419 ND1 HIS A 25 -3.724 -3.164 -0.463 1.00 0.82 N ATOM 420 CD2 HIS A 25 -2.647 -1.274 -0.662 1.00 0.62 C ATOM 421 CE1 HIS A 25 -4.401 -2.208 0.187 1.00 0.84 C ATOM 422 NE2 HIS A 25 -3.788 -1.044 0.097 1.00 0.72 N ATOM 0 H HIS A 25 -0.331 -2.742 0.223 1.00 0.72 H new ATOM 0 HA HIS A 25 -1.508 -5.117 -0.595 1.00 0.70 H new ATOM 0 HB2 HIS A 25 -0.873 -2.630 -2.242 1.00 0.69 H new ATOM 0 HB3 HIS A 25 -2.078 -3.837 -2.644 1.00 0.69 H new ATOM 0 HD1 HIS A 25 -3.993 -4.145 -0.537 1.00 0.82 H new ATOM 0 HD2 HIS A 25 -1.913 -0.528 -0.931 1.00 0.62 H new ATOM 0 HE1 HIS A 25 -5.329 -2.370 0.716 1.00 0.84 H new ATOM 430 N GLU A 26 1.272 -4.434 -2.261 1.00 0.80 N ATOM 431 CA GLU A 26 2.300 -5.027 -3.116 1.00 0.89 C ATOM 432 C GLU A 26 3.136 -6.042 -2.339 1.00 0.78 C ATOM 433 O GLU A 26 3.218 -7.211 -2.719 1.00 0.90 O ATOM 434 CB GLU A 26 3.206 -3.938 -3.698 1.00 1.15 C ATOM 435 CG GLU A 26 2.492 -2.992 -4.650 1.00 1.74 C ATOM 436 CD GLU A 26 3.446 -2.057 -5.368 1.00 2.61 C ATOM 437 OE1 GLU A 26 3.774 -0.993 -4.801 1.00 2.91 O ATOM 438 OE2 GLU A 26 3.865 -2.388 -6.498 1.00 3.48 O ATOM 0 H GLU A 26 1.460 -3.471 -1.982 1.00 0.80 H new ATOM 0 HA GLU A 26 1.800 -5.545 -3.934 1.00 0.89 H new ATOM 0 HB2 GLU A 26 3.636 -3.360 -2.880 1.00 1.15 H new ATOM 0 HB3 GLU A 26 4.035 -4.411 -4.224 1.00 1.15 H new ATOM 0 HG2 GLU A 26 1.937 -3.574 -5.386 1.00 1.74 H new ATOM 0 HG3 GLU A 26 1.763 -2.404 -4.093 1.00 1.74 H new ATOM 445 N ASN A 27 3.752 -5.585 -1.250 1.00 0.80 N ATOM 446 CA ASN A 27 4.583 -6.442 -0.409 1.00 0.85 C ATOM 447 C ASN A 27 3.875 -6.752 0.907 1.00 0.76 C ATOM 448 O ASN A 27 3.722 -5.876 1.762 1.00 1.61 O ATOM 449 CB ASN A 27 5.936 -5.773 -0.133 1.00 1.35 C ATOM 450 CG ASN A 27 6.589 -5.232 -1.393 1.00 1.93 C ATOM 451 OD1 ASN A 27 7.309 -5.947 -2.087 1.00 2.60 O ATOM 452 ND2 ASN A 27 6.338 -3.961 -1.694 1.00 2.43 N ATOM 0 H ASN A 27 3.690 -4.619 -0.929 1.00 0.80 H new ATOM 0 HA ASN A 27 4.756 -7.378 -0.941 1.00 0.85 H new ATOM 0 HB2 ASN A 27 5.796 -4.958 0.577 1.00 1.35 H new ATOM 0 HB3 ASN A 27 6.604 -6.494 0.337 1.00 1.35 H new ATOM 0 HD21 ASN A 27 6.749 -3.544 -2.529 1.00 2.43 H new ATOM 0 HD22 ASN A 27 5.734 -3.403 -1.090 1.00 2.43 H new ATOM 459 N LYS A 28 3.440 -8.002 1.062 1.00 0.98 N ATOM 460 CA LYS A 28 2.741 -8.431 2.273 1.00 1.34 C ATOM 461 C LYS A 28 3.722 -8.973 3.311 1.00 2.12 C ATOM 462 O LYS A 28 4.628 -9.741 2.981 1.00 2.87 O ATOM 463 CB LYS A 28 1.695 -9.496 1.935 1.00 1.96 C ATOM 464 CG LYS A 28 0.530 -8.967 1.113 1.00 2.53 C ATOM 465 CD LYS A 28 0.025 -10.005 0.122 1.00 3.45 C ATOM 466 CE LYS A 28 -0.411 -9.363 -1.185 1.00 4.19 C ATOM 467 NZ LYS A 28 -0.888 -10.373 -2.172 1.00 4.53 N ATOM 0 H LYS A 28 3.559 -8.736 0.364 1.00 0.98 H new ATOM 0 HA LYS A 28 2.239 -7.561 2.697 1.00 1.34 H new ATOM 0 HB2 LYS A 28 2.177 -10.306 1.387 1.00 1.96 H new ATOM 0 HB3 LYS A 28 1.311 -9.923 2.862 1.00 1.96 H new ATOM 0 HG2 LYS A 28 -0.282 -8.674 1.779 1.00 2.53 H new ATOM 0 HG3 LYS A 28 0.841 -8.071 0.575 1.00 2.53 H new ATOM 0 HD2 LYS A 28 0.811 -10.734 -0.074 1.00 3.45 H new ATOM 0 HD3 LYS A 28 -0.813 -10.549 0.559 1.00 3.45 H new ATOM 0 HE2 LYS A 28 -1.207 -8.645 -0.988 1.00 4.19 H new ATOM 0 HE3 LYS A 28 0.423 -8.806 -1.611 1.00 4.19 H new ATOM 0 HZ1 LYS A 28 -1.176 -9.893 -3.049 1.00 4.53 H new ATOM 0 HZ2 LYS A 28 -0.121 -11.044 -2.380 1.00 4.53 H new ATOM 0 HZ3 LYS A 28 -1.701 -10.888 -1.777 1.00 4.53 H new ATOM 481 N LYS A 29 3.531 -8.568 4.567 1.00 2.71 N ATOM 482 CA LYS A 29 4.396 -9.012 5.661 1.00 3.85 C ATOM 483 C LYS A 29 3.768 -10.180 6.423 1.00 4.78 C ATOM 484 O LYS A 29 2.547 -10.134 6.687 1.00 5.38 O ATOM 485 CB LYS A 29 4.692 -7.853 6.622 1.00 4.19 C ATOM 486 CG LYS A 29 3.453 -7.117 7.113 1.00 4.80 C ATOM 487 CD LYS A 29 3.622 -6.627 8.543 1.00 5.50 C ATOM 488 CE LYS A 29 3.670 -5.109 8.612 1.00 6.30 C ATOM 489 NZ LYS A 29 3.958 -4.621 9.990 1.00 7.15 N ATOM 0 H LYS A 29 2.785 -7.933 4.852 1.00 2.71 H new ATOM 0 HA LYS A 29 5.334 -9.354 5.224 1.00 3.85 H new ATOM 0 HB2 LYS A 29 5.236 -8.240 7.484 1.00 4.19 H new ATOM 0 HB3 LYS A 29 5.350 -7.141 6.123 1.00 4.19 H new ATOM 0 HG2 LYS A 29 3.250 -6.269 6.459 1.00 4.80 H new ATOM 0 HG3 LYS A 29 2.589 -7.779 7.054 1.00 4.80 H new ATOM 0 HD2 LYS A 29 2.797 -6.994 9.154 1.00 5.50 H new ATOM 0 HD3 LYS A 29 4.539 -7.040 8.964 1.00 5.50 H new ATOM 0 HE2 LYS A 29 4.435 -4.739 7.929 1.00 6.30 H new ATOM 0 HE3 LYS A 29 2.717 -4.701 8.275 1.00 6.30 H new ATOM 0 HZ1 LYS A 29 3.982 -3.581 9.992 1.00 7.15 H new ATOM 0 HZ2 LYS A 29 3.215 -4.952 10.638 1.00 7.15 H new ATOM 0 HZ3 LYS A 29 4.879 -4.989 10.303 1.00 7.15 H new TER 503 LYS A 29